N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide

C22H19N3O3S — CID 7152741

IUPACN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESC=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H19N3O3S/c1-4-9-24-17-11-13(2)10-14(3)19(17)29-22(24)23-18(26)12-25-20(27)15-7-5-6-8-16(15)21(25)28/h4-8,10-11H,1,9,12H2,2-3H3/b23-22-
InChIKeyUXRVIMCFCQTXRO-FCQUAONHSA-N
MW405.48 g/mol
LogP3.23
Rot. Bonds4

About N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 7152741) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID7152741
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESC=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H19N3O3S/c1-4-9-24-17-11-13(2)10-14(3)19(17)29-22(24)23-18(26)12-25-20(27)15-7-5-6-8-16(15)21(25)28/h4-8,10-11H,1,9,12H2,2-3H3/b23-22-
InChIKeyUXRVIMCFCQTXRO-FCQUAONHSA-N
XLogP3.23
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-5,7-dimethylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 2151001
(Z)-2-(1,3-dioxoisoindolin-2-yl)-N-(3-ethyl-4-fluorobenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 2151096
N-[3-[2-(dimethylamino)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 51067157
(Z)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3,5,7-trimethylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 2150996
4-acetyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151332
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 2151373
(Z)-4-(N,N-diallylsulfamoyl)-N-(3,5,7-trimethylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 2159342
2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3387324
(Z)-2-(1,3-dioxoisoindolin-2-yl)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 3414765
(E)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 3495808
(E)-N-(3,6-dimethylbenzo[d]thiazol-2(3H)-ylidene)-2-(1,3-dioxoisoindolin-2-yl)acetamide
CID 4420899
(E)-2-(1,3-dioxoisoindolin-2-yl)-N-(3,4,6-trimethylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 4592901

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 7152741) is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide is C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is UXRVIMCFCQTXRO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-4-9-24-17-11-13(2)10-14(3)19(17)29-22(24)23-18(26)12-25-20(27)15-7-5-6-8-16(15)21(25)28/h4-8,10-11H,1,9,12H2,2-3H3/b23-22-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 7152741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).